[1-(2-dimethylaminoethyloxy)-2-methyl-2-oxidanyl-1-phenyl-propyl] 3,5-dinitrobenzoate

Systemtic Name: [1-(2-dimethylaminoethyloxy)-2-methyl-2-oxidanyl-1-phenyl-propyl] 3,5-dinitrobenzoate Openeye Name: [1-(2-dimethylaminoethyloxy)-2-hydroxy-2-methyl-1-phenyl-propyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [1-(2-dimethylaminoethyloxy)-2-hydroxy-2-methyl-1-phenylpropyl] ester IUPAC Name: [1-(2-dimethylaminoethyloxy)-2-hydroxy-2-methyl-1-phenylpropyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [1-(2-dimethylaminoethyloxy)-2-hydroxy-2-methyl-1-phenyl-propyl] ester Formula: C21H25N3O8 MolecularWeight: 447.4385

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C1=CC=CC=C1)(OCCN(C)C)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O

Isomeric SMILES

CC(C)(C(C1=CC=CC=C1)(OCCN(C)C)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O

InChI

InChI=1S/C21H25N3O8/c1-20(2,26)21(31-11-10-22(3)4,16-8-6-5-7-9-16)32-19(25)15-12-17(23(27)28)14-18(13-15)24(29)30/h5-9,12-14,26H,10-11H2,1-4H3